29-methylhentriacontyl (Z)-hexadec-9-enoate

C48H94O2 — CID 166098141

IUPAC29-methylhentriacontyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C48H94O2/c1-4-6-7-8-9-10-11-26-30-33-36-39-42-45-48(49)50-46-43-40-37-34-31-28-25-23-21-19-17-15-13-12-14-16-18-20-22-24-27-29-32-35-38-41-44-47(3)5-2/h10-11,47H,4-9,12-46H2,1-3H3/b11-10-
InChIKeyLAEADPCXVXLXEN-KHPPLWFESA-N
MW703.28 g/mol
LogP17.37
Rot. Bonds43

About 29-methylhentriacontyl (Z)-hexadec-9-enoate

29-methylhentriacontyl (Z)-hexadec-9-enoate (PubChem CID 166098141) has the molecular formula C48H94O2 and a molecular weight of 703.28 g/mol. Its IUPAC name is 29-methylhentriacontyl (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name29-methylhentriacontyl (Z)-hexadec-9-enoate
PubChem CID166098141
Molecular FormulaC48H94O2
Molecular Weight703.28 g/mol
Exact Mass702.73
IUPAC Name29-methylhentriacontyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C48H94O2/c1-4-6-7-8-9-10-11-26-30-33-36-39-42-45-48(49)50-46-43-40-37-34-31-28-25-23-21-19-17-15-13-12-14-16-18-20-22-24-27-29-32-35-38-41-44-47(3)5-2/h10-11,47H,4-9,12-46H2,1-3H3/b11-10-
InChIKeyLAEADPCXVXLXEN-KHPPLWFESA-N
XLogP17.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.28
LogP ≤ 517.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

14-methylhexadecyl (E)-docos-13-enoate
CID 166098058
15-methylheptadecyl (Z)-octadec-9-enoate
CID 166098449
16-methyloctadecyl tetracos-15-enoate
CID 166098386
19-methylhenicosyl (Z)-hexadec-9-enoate
CID 166098327
17-methylnonadecyl docos-13-enoate
CID 166097923
11-methyltridecyl (Z)-hexadec-9-enoate
CID 166097996
28-methyltriacontyl (Z)-tetradec-9-enoate
CID 166098384
31-methyltritriacontyl tetradec-9-enoate
CID 174214800
15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098544
hexadecyl 12-methyltetradecanoate
CID 134812024
tricosyl 12-methyltetradecanoate
CID 134812031
27-methyloctacosyl (Z)-octadec-9-enoate
CID 166098380

Frequently Asked Questions

What is the IUPAC name of 29-methylhentriacontyl (Z)-hexadec-9-enoate?
The IUPAC name of 29-methylhentriacontyl (Z)-hexadec-9-enoate (CID 166098141) is 29-methylhentriacontyl (Z)-hexadec-9-enoate.
What is the SMILES notation for 29-methylhentriacontyl (Z)-hexadec-9-enoate?
The canonical SMILES for 29-methylhentriacontyl (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of 29-methylhentriacontyl (Z)-hexadec-9-enoate?
The InChIKey is LAEADPCXVXLXEN-KHPPLWFESA-N. The full InChI is InChI=1S/C48H94O2/c1-4-6-7-8-9-10-11-26-30-33-36-39-42-45-48(49)50-46-43-40-37-34-31-28-25-23-21-19-17-15-13-12-14-16-18-20-22-24-27-29-32-35-38-41-44-47(3)5-2/h10-11,47H,4-9,12-46H2,1-3H3/b11-10-.
What are the key properties of 29-methylhentriacontyl (Z)-hexadec-9-enoate?
29-methylhentriacontyl (Z)-hexadec-9-enoate has a molecular weight of 703.28 g/mol, XLogP of 17.37, 43 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 29-methylhentriacontyl (Z)-hexadec-9-enoate is sourced from PubChem (CID 166098141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).